(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate

C19H12Cl2N2O3 — CID 16601271

IUPAC(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESN#Cc1ccc(OC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(Cl)c1
InChIInChI=1S/C19H12Cl2N2O3/c20-14-4-2-13(3-5-14)17-11-23-18(25-17)7-8-19(24)26-16-6-1-12(10-22)9-15(16)21/h1-6,9,11H,7-8H2
InChIKeySSAGPBHDDDLPIR-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.06
Rot. Bonds5

About (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate

(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 16601271) has the molecular formula C19H12Cl2N2O3 and a molecular weight of 387.22 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID16601271
Molecular FormulaC19H12Cl2N2O3
Molecular Weight387.22 g/mol
Exact Mass386.02
IUPAC Name(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESN#Cc1ccc(OC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(Cl)c1
InChIInChI=1S/C19H12Cl2N2O3/c20-14-4-2-13(3-5-14)17-11-23-18(25-17)7-8-19(24)26-16-6-1-12(10-22)9-15(16)21/h1-6,9,11H,7-8H2
InChIKeySSAGPBHDDDLPIR-UHFFFAOYSA-N
XLogP5.06
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate (CID 16601271) is (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate is N#Cc1ccc(OC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is SSAGPBHDDDLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3/c20-14-4-2-13(3-5-14)17-11-23-18(25-17)7-8-19(24)26-16-6-1-12(10-22)9-15(16)21/h1-6,9,11H,7-8H2.
What are the key properties of (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 387.22 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 16601271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).